Home Cart 0 Sign in  
X

[ CAS No. 90151-01-2 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 90151-01-2
Chemical Structure| 90151-01-2
Chemical Structure| 90151-01-2
Structure of 90151-01-2 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 90151-01-2 ]

Related Doc. of [ 90151-01-2 ]

Alternatived Products of [ 90151-01-2 ]

Product Details of [ 90151-01-2 ]

CAS No. :90151-01-2 MDL No. :MFCD16999762
Formula : C7H5IO2 Boiling Point : -
Linear Structure Formula :- InChI Key :FSNWAMYECSEIEX-UHFFFAOYSA-N
M.W : 248.02 Pubchem ID :17953909
Synonyms :

Calculated chemistry of [ 90151-01-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.57
TPSA : 37.3 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.32
Log Po/w (XLOGP3) : 1.68
Log Po/w (WLOGP) : 1.81
Log Po/w (MLOGP) : 1.71
Log Po/w (SILICOS-IT) : 2.47
Consensus Log Po/w : 1.8

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.81
Solubility : 0.381 mg/ml ; 0.00153 mol/l
Class : Soluble
Log S (Ali) : -2.08
Solubility : 2.07 mg/ml ; 0.00836 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.73
Solubility : 0.465 mg/ml ; 0.00187 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.59

Safety of [ 90151-01-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 90151-01-2 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 90151-01-2 ]
  • Downstream synthetic route of [ 90151-01-2 ]

[ 90151-01-2 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 67-66-3 ]
  • [ 626-02-8 ]
  • [ 38170-02-4 ]
  • [ 90151-01-2 ]
Reference: [1] Journal of the Chemical Society, 1929, p. 469,470
[2] Journal of the Chemical Society, 1927, p. 3043
  • 2
  • [ 75-25-2 ]
  • [ 626-02-8 ]
  • [ 38170-02-4 ]
  • [ 90151-01-2 ]
Reference: [1] Journal of the Chemical Society, 1929, p. 469,470
  • 3
  • [ 67-66-3 ]
  • [ 626-02-8 ]
  • [ 38170-02-4 ]
  • [ 90151-01-2 ]
Reference: [1] Journal of the Chemical Society, 1929, p. 469,470
[2] Journal of the Chemical Society, 1927, p. 3043
  • 4
  • [ 67-66-3 ]
  • [ 626-02-8 ]
  • [ 90151-01-2 ]
Reference: [1] Chemical and pharmaceutical bulletin, 1963, vol. 11, p. 123 - 126
  • 5
  • [ 75-25-2 ]
  • [ 626-02-8 ]
  • [ 38170-02-4 ]
  • [ 90151-01-2 ]
Reference: [1] Journal of the Chemical Society, 1929, p. 469,470
  • 6
  • [ 90151-01-2 ]
  • [ 54435-09-5 ]
Reference: [1] Chemical and pharmaceutical bulletin, 1963, vol. 11, p. 123 - 126
[2] Chemical and pharmaceutical bulletin, 1963, vol. 11, p. 123 - 126
Recommend Products
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 90151-01-2 ]

Aryls

Chemical Structure| 1761-62-2

[ 1761-62-2 ]

2-Hydroxy-5-iodobenzaldehyde

Similarity: 0.89

Chemical Structure| 60032-63-5

[ 60032-63-5 ]

4-Hydroxy-3-iodobenzaldehyde

Similarity: 0.88

Chemical Structure| 2631-77-8

[ 2631-77-8 ]

3,5-Diiodosalicylaldehyde

Similarity: 0.82

Chemical Structure| 54435-09-5

[ 54435-09-5 ]

2-Iodo-4-methoxybenzoic acid

Similarity: 0.80

Chemical Structure| 2314-37-6

[ 2314-37-6 ]

3-Iodo-4-methoxybenzaldehyde

Similarity: 0.79

Aldehydes

Chemical Structure| 1761-62-2

[ 1761-62-2 ]

2-Hydroxy-5-iodobenzaldehyde

Similarity: 0.89

Chemical Structure| 60032-63-5

[ 60032-63-5 ]

4-Hydroxy-3-iodobenzaldehyde

Similarity: 0.88

Chemical Structure| 2631-77-8

[ 2631-77-8 ]

3,5-Diiodosalicylaldehyde

Similarity: 0.82

Chemical Structure| 2314-37-6

[ 2314-37-6 ]

3-Iodo-4-methoxybenzaldehyde

Similarity: 0.79

Chemical Structure| 15164-44-0

[ 15164-44-0 ]

4-Iodobenzaldehyde

Similarity: 0.75